ACCESSION: MSBNK-Chubu_Univ-UT000508
RECORD_TITLE: Triacylglycerol 18:0-18:1-18:1; LC-ESI-QTOF; MS; mouse WAT
DATE: 2016.01.19 (Created 2010.05.07, modified 2011.05.06)
AUTHORS: Taguchi R, Graduate School of Medicine, The University of Tokyo
LICENSE: CC BY-NC-SA
PUBLICATION: Ikeda, K.; Oike, Y.; Shimizu, T.; Taguchi, R. Global Analysis of Triacylglycerols Including Oxidized Molecular Species by Reverse-Phase High Resolution LC/ESI-QTOF MS/MS. Journal of Chromatography B 2009, 877 (25), 2639–47. DOI:10.1016/j.jchromb.2009.03.047

CH$NAME: Triacylglycerol 18:0-18:1-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₅₇H₁₀₆O₆
CH$EXACT_MASS: 886.79894
CH$SMILES: C(CCCCCCCCC)CCCC=CCCC(=O)OC(COC(CCC=CCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h40,42-43,45,54H,4-39,41,44,46-53H2,1-3H3/b43-40-,45-42-
CH$LINK: INCHIKEY HIQKXJJFHLCCFB-QITDBGOUSA-N
SP$SCIENTIFIC_NAME: Mus musculus
SP$LINEAGE: cellular organisms; Eukaryota; Fungi/Metazoa group; Metazoa; Eumetazoa; Bilateria; Coelomata; Deuterostomia; Chordata; Craniata; Vertebrata; Gnathostomata; Teleostomi; Euteleostomi; Sarcopterygii; Tetrapoda; Amniota; Mammalia; Theria; Eutheria; Euarchontoglires; Glires; Rodentia; Sciurognathi; Muroidea; Muridae; Murinae; Mus
SP$LINK: NCBI-TAXONOMY 10090
SP$SAMPLE: WAT

AC$INSTRUMENT: ACQUITY UPLC System, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.5 kV
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH C18 column, Waters
AC$CHROMATOGRAPHY: COLUMN_PRESSURE < 5000 psi
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 7.5 min, 70/30 at 40 min, 60/40 at 41 min, 40/60 at 65 min, 40/60 at 90 min
AC$CHROMATOGRAPHY: FLOW_RATE 50 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 67.698502 min
AC$CHROMATOGRAPHY: SOLVENT A acetonitrile/methanol/water 19/19/2 (0.1% formic acid + 0.028% ammonia)
AC$CHROMATOGRAPHY: SOLVENT B isopropanol (0.1% formic acid + 0.028% ammonia)

MS$FOCUSED_ION: BASE_PEAK 605.512085
MS$FOCUSED_ION: PRECURSOR_M/Z 904.8
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-0pb9-0000019000-b23440b62b5aaa85e525
PK$ANNOTATION: m/z num type mass error(ppm)
  339.2778 1 [{18:1}-OH]+ 339.28992 -35.7216624648964
  341.2922 1 [{18:0}-OH]+ 341.30557 -39.1731081330111
  603.2691 1 [{18:1-18:1}-OH]+ 603.53524 -440.968451154673
  603.5016 1 [{18:1-18:1}-OH]+ 603.53524 -55.7382531631313
  603.8302 1 [{18:1-18:1}-OH]+ 603.53524 488.720426664641
  605.3145 1 [{18:0-18:1}-OH]+ 605.55089 -390.371814993169
  605.5103 1 [{18:0-18:1}-OH]+ 605.55089 -67.0298742355939
  605.8341 1 [{18:0-18:1}-OH]+ 605.55089 467.689841889348
  904.7754 1 [M+NH4]+ 904.83332 -64.0117894862308
  904.8785 1 [M+NH4]+ 904.83332 49.9318482215852
PK$NUM_PEAK: 377
PK$PEAK: m/z int. rel.int.
  208.3871 0.5 1
  209.1684 1.0 1
  211.0232 0.5 1
  212.1992 0.5 1
  219.1892 0.5 1
  223.1383 0.5 1
  223.8667 0.5 1
  224.2193 0.5 1
  225.1664 0.5 1
  227.1147 0.5 1
  237.1875 3.0 2
  238.3654 1.0 1
  239.2134 2.5 2
  239.8597 0.5 1
  240.2123 2.0 1
  244.5090 0.5 1
  245.2170 1.0 1
  246.6107 1.0 1
  247.2221 12.0 9
  248.2446 2.0 1
  248.7890 0.5 1
  249.2410 2.0 1
  249.9304 0.5 1
  250.9556 0.5 1
  252.7314 0.5 1
  257.2628 0.5 1
  262.7362 0.5 1
  263.1964 1.0 1
  263.6830 0.5 1
  264.3486 2.0 1
  265.2385 34.0 24
  266.2453 3.5 3
  267.2550 11.0 8
  267.8728 0.5 1
  268.2936 1.0 1
  269.6107 1.0 1
  270.6491 1.0 1
  271.0632 0.5 1
  275.2066 2.0 1
  275.7554 1.0 1
  276.3692 0.5 1
  277.1263 0.5 1
  278.4113 0.5 1
  279.2428 0.5 1
  282.2781 3.0 2
  282.9142 0.5 1
  283.2385 1.0 1
  284.2982 1.0 1
  285.2153 1.5 1
  286.5824 1.0 1
  290.4566 0.5 1
  293.2857 9.0 6
  294.3018 1.0 1
  295.2425 1.5 1
  295.9436 1.0 1
  299.0790 0.5 1
  301.2125 0.5 1
  303.1298 0.5 1
  306.3357 0.5 1
  309.2289 0.5 1
  312.2585 0.5 1
  313.2623 2.0 1
  314.2391 1.0 1
  319.2610 1.0 1
  319.9885 1.0 1
  320.4771 0.5 1
  321.2731 3.5 3
  321.9261 0.5 1
  322.2576 2.0 1
  323.2596 1.5 1
  332.8342 0.5 1
  334.3891 0.5 1
  336.0458 0.5 1
  338.0807 1.0 1
  339.2778 23.0 16
  339.7119 1.0 1
  340.2895 3.0 2
  341.2922 11.0 8
  342.3133 2.5 2
  343.3284 0.5 1
  344.5498 0.5 1
  344.9176 0.5 1
  345.8131 0.5 1
  348.6566 0.5 1
  349.2768 1.0 1
  350.3282 0.5 1
  351.3178 1.5 1
  352.3153 0.5 1
  355.4579 1.0 1
  359.3042 1.5 1
  367.3086 3.0 2
  368.2499 0.5 1
  368.7740 0.5 1
  369.2986 0.5 1
  374.2022 0.5 1
  375.8093 0.5 1
  391.3704 0.5 1
  410.2783 0.5 1
  419.4277 0.5 1
  421.2829 0.5 1
  453.1738 0.5 1
  463.6052 1.0 1
  467.3594 0.5 1
  490.1199 0.5 1
  497.0965 1.0 1
  505.4396 1.0 1
  506.3970 0.5 1
  510.0422 0.5 1
  519.3770 1.0 1
  521.4717 1.0 1
  522.4749 1.5 1
  523.4666 1.0 1
  525.5266 0.5 1
  526.3616 0.5 1
  529.4369 1.0 1
  530.4517 1.5 1
  531.4963 2.0 1
  533.6214 0.5 1
  535.3915 0.5 1
  537.5246 0.5 1
  538.4808 0.5 1
  541.3795 0.5 1
  547.4551 1.5 1
  548.4326 1.5 1
  549.0807 0.5 1
  549.4579 8.0 6
  550.4866 2.0 1
  550.8510 0.5 1
  551.4418 1.5 1
  552.4858 1.0 1
  558.5304 0.5 1
  559.4671 0.5 1
  561.4952 1.0 1
  565.9062 0.5 1
  567.0786 1.0 1
  569.0822 1.0 1
  569.6698 0.5 1
  571.3835 0.5 1
  571.7291 0.5 1
  572.1644 0.5 1
  573.1613 5.0 4
  575.4825 31.0 22
  575.6147 2.5 2
  576.4757 6.0 4
  577.4978 394.0 282
  577.8134 2.0 1
  578.3669 1.5 1
  578.4977 143.0 102
  578.6602 4.5 3
  579.5041 40.0 29
  579.9904 1.5 1
  580.5322 3.0 2
  585.2715 5.5 4
  586.6564 1.0 1
  587.0974 1.0 1
  587.5451 2.0 1
  588.0255 0.5 1
  588.5968 1.0 1
  589.4415 1.0 1
  590.0544 3.5 3
  590.9177 1.0 1
  591.5263 2.0 1
  592.6174 1.0 1
  595.0028 3.0 2
  595.8717 1.5 1
  596.3706 2.0 1
  600.7732 2.5 2
  601.0015 4.5 3
  601.1049 4.0 3
  601.2825 7.5 5
  601.7368 5.0 4
  601.9010 3.0 2
  602.1965 6.5 5
  602.3309 4.5 3
  602.4962 5.0 4
  602.6336 9.5 7
  602.7397 3.0 2
  602.8916 8.5 6
  603.0503 10.5 8
  603.1594 2.0 1
  603.2691 5.0 4
  603.5016 933.0 667
  603.8302 14.0 10
  603.9711 14.0 10
  604.2332 8.5 6
  604.3400 1.5 1
  604.5135 467.0 334
  604.8353 14.5 10
  605.0363 8.5 6
  605.1819 8.0 6
  605.3145 4.0 3
  605.5103 1396.5 999
  605.8341 26.0 19
  606.0216 15.0 11
  606.2016 15.5 11
  606.5311 815.0 583
  606.8035 16.0 11
  606.9595 15.0 11
  607.0875 6.0 4
  607.2511 10.0 7
  607.5386 145.0 104
  607.7615 6.0 4
  607.8929 13.0 9
  608.0631 7.0 5
  608.1631 3.0 2
  608.2985 6.0 4
  608.4624 3.0 2
  608.5729 17.0 12
  608.8411 10.5 8
  608.9721 6.0 4
  609.1311 3.5 3
  609.2661 4.0 3
  609.4049 3.0 2
  609.7005 5.5 4
  609.8015 1.5 1
  610.0923 2.5 2
  610.2577 2.0 1
  610.4892 1.5 1
  610.7405 3.0 2
  611.1078 2.0 1
  611.3228 1.5 1
  611.4552 1.5 1
  611.5744 1.5 1
  612.0578 2.0 1
  612.2101 2.0 1
  612.5811 1.5 1
  614.1591 1.5 1
  614.7895 3.0 2
  617.1215 1.5 1
  617.6404 1.5 1
  620.9147 2.0 1
  629.9964 1.5 1
  631.5384 330.0 236
  631.6908 2.5 2
  632.1013 2.0 1
  632.4009 4.0 3
  632.5528 128.0 92
  632.8082 4.5 3
  633.0148 3.0 2
  633.4498 4.0 3
  633.5616 39.0 28
  633.6840 3.0 2
  634.5291 9.5 7
  636.9227 1.5 1
  638.2983 9.5 7
  639.6416 1.0 1
  640.2495 4.0 3
  641.7422 2.0 1
  642.4885 1.0 1
  643.0246 1.0 1
  643.5067 1.5 1
  643.9142 0.5 1
  644.4034 1.0 1
  646.0642 4.5 3
  647.2097 2.0 1
  648.3262 5.5 4
  649.9443 5.0 4
  650.8891 1.0 1
  651.2170 0.5 1
  651.9304 2.5 2
  652.8530 1.5 1
  653.4323 1.0 1
  654.3144 3.5 3
  655.1808 1.5 1
  655.7391 2.5 2
  656.7932 2.0 1
  657.8358 2.5 2
  658.5610 1.0 1
  659.6332 1.5 1
  660.3519 2.0 1
  661.2361 2.0 1
  662.4758 1.0 1
  663.2041 1.5 1
  663.7374 1.0 1
  664.4962 0.5 1
  665.0346 0.5 1
  665.4765 0.5 1
  666.3987 2.0 1
  667.2871 1.0 1
  667.9234 0.5 1
  668.4355 0.5 1
  669.3989 3.5 3
  671.1884 1.5 1
  671.9885 1.5 1
  673.2961 1.0 1
  673.9562 0.5 1
  675.1381 0.5 1
  675.5834 0.5 1
  676.1610 1.0 1
  676.8991 1.0 1
  677.8781 2.0 1
  678.8089 1.0 1
  679.3088 1.5 1
  680.0510 1.0 1
  680.7701 0.5 1
  681.4242 2.5 2
  682.6435 1.5 1
  683.1750 0.5 1
  684.0430 0.5 1
  685.1638 0.5 1
  685.9067 0.5 1
  686.9448 0.5 1
  687.6114 1.0 1
  687.9766 1.0 1
  689.2902 1.0 1
  689.7402 0.5 1
  690.5701 0.5 1
  691.4426 0.5 1
  692.1326 0.5 1
  692.6117 0.5 1
  693.7817 0.5 1
  695.7292 0.5 1
  698.1250 2.0 1
  702.2405 0.5 1
  703.8732 0.5 1
  704.2568 0.5 1
  704.8964 0.5 1
  707.2579 0.5 1
  708.2979 0.5 1
  709.1387 0.5 1
  710.5653 0.5 1
  713.0936 0.5 1
  713.7372 0.5 1
  714.5527 0.5 1
  715.7698 0.5 1
  719.1400 0.5 1
  719.4415 0.5 1
  720.1022 0.5 1
  722.8923 0.5 1
  726.9719 0.5 1
  728.6475 0.5 1
  729.5582 0.5 1
  731.7146 0.5 1
  732.5983 0.5 1
  732.9172 0.5 1
  735.1946 0.5 1
  740.4885 0.5 1
  744.8658 0.5 1
  746.1962 0.5 1
  750.7809 0.5 1
  759.0190 0.5 1
  759.4320 0.5 1
  761.6617 0.5 1
  766.9014 0.5 1
  774.9141 0.5 1
  812.5163 0.5 1
  818.7397 0.5 1
  845.4270 0.5 1
  863.9754 0.5 1
  868.9557 0.5 1
  869.7475 6.5 5
  870.7769 3.0 2
  871.7555 2.0 1
  872.6687 2.0 1
  874.5360 0.5 1
  875.2487 0.5 1
  882.7093 0.5 1
  887.7671 12.0 9
  888.8031 9.5 7
  889.7903 4.0 3
  890.3774 0.5 1
  890.7449 0.5 1
  895.7535 0.5 1
  896.2664 0.5 1
  903.6871 0.5 1
  904.7754 5.0 4
  904.8785 1.5 1
  905.7775 2.5 2
  906.8042 2.0 1
  908.4360 1.5 1
  914.0336 0.5 1
  928.6274 0.5 1
  931.0029 1.0 1
  934.8214 0.5 1
  951.2137 0.5 1
  963.0571 0.5 1
  1023.2016 0.5 1
//